methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
PubChem CID: 46881624
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| Compound Synonyms | CHEMBL1077223 |
|---|---|
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C29H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJGUSKGCTXMCER-LPWQJEQNSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -2.492 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.13 |
| Compound Name | methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 620.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9582810909090935 |
| Inchi | InChI=1S/C29H32O15/c1-12(30)40-11-19-22(33)23(34)24(35)28(42-19)43-27-20-14(16(10-41-27)25(36)39-3)6-7-29(20)9-15(26(37)44-29)21(32)13-4-5-17(31)18(8-13)38-2/h4-10,14,19-24,27-28,31-35H,11H2,1-3H3/t14-,19-,20-,21-,22-,23+,24-,27+,28+,29-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@H](C=C[C@@]34C=C(C(=O)O4)[C@@H](C5=CC(=C(C=C5)O)OC)O)C(=CO2)C(=O)OC)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Morindoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all